iterations/neb0_image07_iter7_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:32:36
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.596 0.616- 39 1.63 99 1.63 51 1.65 94 1.69
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.63 92 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.600 0.497 0.713- 92 1.64 95 1.65 100 1.67 101 2.13
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.305 0.188 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.440 0.595- 10 1.63 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.561- 14 1.61 10 1.65
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.867 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.930 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.658- 31 1.64 24 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.617 0.679- 117 1.13 10 1.69
95 0.567 0.335 0.698- 30 1.60 31 1.65
96 0.543 0.273 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.365 0.673- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.98 10 1.63
100 0.722 0.457 0.761- 115 0.99 31 1.67
101 0.478 0.610 0.772- 116 1.14 31 2.13
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.113 0.615 0.657- 99 0.98
115 0.805 0.512 0.768- 100 0.99
116 0.532 0.576 0.812- 101 1.14
117 0.365 0.687 0.715- 94 1.13
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303945130 0.088984090 0.609200680
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341751590 0.348973490 0.536944490
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320692860 0.596179920 0.615565050
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341439460 0.840415790 0.538905960
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813052140 0.121533210 0.616575680
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833954900 0.353388980 0.536095140
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817067350 0.657430590 0.652044660
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836870330 0.856027270 0.544983990
0.964924410 0.387942670 0.650607530
0.544299000 0.215221170 0.651633340
0.600311740 0.496825250 0.713101930
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305006320 0.187787820 0.552645670
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355420100 0.440031820 0.595307660
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193667130 0.406262650 0.514145100
0.262802610 0.072679470 0.356440280
0.151235370 0.073622190 0.637123670
0.009476160 0.147120430 0.336272340
0.896276490 0.230767430 0.657881560
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375691640 0.687896550 0.561176540
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373359960 0.943541600 0.591849000
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182547360 0.866518660 0.519674160
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929976130 0.542673990 0.677729550
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782325860 0.200291430 0.555884530
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917173340 0.429232050 0.586156140
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701666840 0.436540390 0.514627870
0.754273190 0.099930330 0.359976310
0.668075390 0.096634590 0.651223710
0.503729170 0.188385610 0.338070050
0.394544990 0.148978980 0.662907550
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828514500 0.718677910 0.586243960
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885841290 0.978251830 0.593451080
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689180780 0.907890680 0.519353090
0.771688900 0.624455430 0.359925960
0.672310680 0.572900240 0.658338560
0.515654500 0.683876040 0.334365410
0.399522510 0.617166290 0.679256280
0.566941100 0.334602010 0.697551440
0.543431480 0.273466340 0.585776050
0.830261170 0.780742470 0.698968830
0.120850900 0.365443480 0.672548840
0.162635020 0.648547980 0.623766150
0.721546170 0.457493990 0.760683440
0.477573090 0.610161810 0.771580940
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.614212060 0.230663420 0.561783130
0.081576390 0.016587910 0.618725160
0.769008040 0.858938300 0.695135780
0.146998560 0.268347480 0.673663790
0.112815650 0.615180990 0.657159280
0.804856810 0.511607980 0.768479650
0.531896010 0.575949510 0.812390050
0.365053960 0.687095190 0.715232050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30394513 0.08898409 0.60920068
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34175159 0.34897349 0.53694449
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32069286 0.59617992 0.61556505
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34143946 0.84041579 0.53890596
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81305214 0.12153321 0.61657568
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83395490 0.35338898 0.53609514
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81706735 0.65743059 0.65204466
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83687033 0.85602727 0.54498399
0.96492441 0.38794267 0.65060753
0.54429900 0.21522117 0.65163334
0.60031174 0.49682525 0.71310193
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30500632 0.18778782 0.55264567
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35542010 0.44003182 0.59530766
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19366713 0.40626265 0.51414510
0.26280261 0.07267947 0.35644028
0.15123537 0.07362219 0.63712367
0.00947616 0.14712043 0.33627234
0.89627649 0.23076743 0.65788156
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37569164 0.68789655 0.56117654
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37335996 0.94354160 0.59184900
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18254736 0.86651866 0.51967416
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92997613 0.54267399 0.67772955
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78232586 0.20029143 0.55588453
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91717334 0.42923205 0.58615614
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70166684 0.43654039 0.51462787
0.75427319 0.09993033 0.35997631
0.66807539 0.09663459 0.65122371
0.50372917 0.18838561 0.33807005
0.39454499 0.14897898 0.66290755
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82851450 0.71867791 0.58624396
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88584129 0.97825183 0.59345108
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68918078 0.90789068 0.51935309
0.77168890 0.62445543 0.35992596
0.67231068 0.57290024 0.65833856
0.51565450 0.68387604 0.33436541
0.39952251 0.61716629 0.67925628
0.56694110 0.33460201 0.69755144
0.54343148 0.27346634 0.58577605
0.83026117 0.78074247 0.69896883
0.12085090 0.36544348 0.67254884
0.16263502 0.64854798 0.62376615
0.72154617 0.45749399 0.76068344
0.47757309 0.61016181 0.77158094
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61421206 0.23066342 0.56178313
0.08157639 0.01658791 0.61872516
0.76900804 0.85893830 0.69513578
0.14699856 0.26834748 0.67366379
0.11281565 0.61518099 0.65715928
0.80485681 0.51160798 0.76847965
0.53189601 0.57594951 0.81239005
0.36505396 0.68709519 0.71523205
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96173861 0.86708945 14.27215859
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33013685 3.40050936 12.57936369
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12493385 5.80936792 14.42126101
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32709536 8.18928039 12.62531638
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92264023 1.18425849 14.44493773
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12632341 3.44353531 12.55946539
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96176572 6.40621405 15.27589364
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15473229 8.34140365 12.76771052
9.40253223 3.78023752 15.24222502
5.30382363 2.09718395 15.26625737
5.84962969 4.84122422 16.70632382
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97207918 1.82986461 12.94720591
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46332719 4.28781086 13.94667736
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88715449 3.95875327 12.04522688
2.56083273 0.70821201 8.35056882
1.47368584 0.71739818 14.92632946
0.09233874 1.43358855 7.87808077
8.73360493 2.24867168 15.41263867
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66085956 6.70308411 13.14706440
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63813893 9.19417128 13.86564898
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77879989 8.44363511 12.17475992
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06198500 5.28798901 15.87763102
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62323352 1.95170379 13.02308489
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93723052 4.18257445 13.73227848
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83726622 4.25378925 12.05653706
7.34987933 0.97375311 8.43340980
6.50994038 0.94163837 15.25666069
4.90849823 1.83568967 7.92019695
3.84457264 1.45169885 15.53038595
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07331041 7.00302753 13.73433590
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63192100 9.53239887 13.90318200
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71559806 8.84677731 12.16723800
7.51958358 6.08489354 8.43223021
6.55121041 5.58252327 15.42334512
5.02470246 6.66390697 7.83340583
3.89307518 6.01386582 15.91339877
5.52445550 3.26046906 16.34201192
5.29537024 2.66474353 13.72337385
8.09033052 7.60780447 16.37521808
1.17760984 3.56099821 15.75625901
1.58476768 6.31965905 14.61339376
7.03097678 4.45796784 17.82104821
4.65362501 5.94561193 18.07635136
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.98507886 2.24765818 13.16127540
0.79490645 0.16163790 14.49529506
7.49346042 8.36976966 16.28541861
1.43240101 2.61486372 15.78237970
1.09931179 5.99452042 15.39571732
7.84278231 4.98527187 18.00369533
5.18296493 5.61223633 19.03241413
3.55720260 6.69527540 16.75622759
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4225830E+04 (-0.2384594E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -76178.33404481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77248087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02273538
eigenvalues EBANDS = -1915.89775727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.83015582 eV
energy without entropy = 4225.80742044 energy(sigma->0) = 4225.82257736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4649446E+04 (-0.4551170E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -76178.33404481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77248087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00504249
eigenvalues EBANDS = -6565.32620471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.61598451 eV
energy without entropy = -423.62102700 energy(sigma->0) = -423.61766534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159684E+03 (-0.5136557E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -76178.33404481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77248087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160870
eigenvalues EBANDS = -7081.30117633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.58438992 eV
energy without entropy = -939.59599862 energy(sigma->0) = -939.58825949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1246427E+02 (-0.1241753E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -76178.33404481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77248087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7093.76543282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.04865929 eV
energy without entropy = -952.06025511 energy(sigma->0) = -952.05252457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4049627E+00 (-0.4044473E+00)
number of electron 560.0000340 magnetization
augmentation part 51.8027903 magnetization
Broyden mixing:
rms(total) = 0.80975E+01 rms(broyden)= 0.80919E+01
rms(prec ) = 0.84101E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -76178.33404481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.77248087
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7094.17039556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.45362204 eV
energy without entropy = -952.46521785 energy(sigma->0) = -952.45748731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1076045E+03 (-0.4704349E+02)
number of electron 560.0000289 magnetization
augmentation part 42.1000797 magnetization
Broyden mixing:
rms(total) = 0.37542E+01 rms(broyden)= 0.37518E+01
rms(prec ) = 0.37871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
1.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77486.65890213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.39173468
PAW double counting = 45750.13794011 -45353.35255990
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5738.30295289
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.84914800 eV
energy without entropy = -844.86074389 energy(sigma->0) = -844.85301330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4908472E+00 (-0.1440721E+01)
number of electron 560.0000287 magnetization
augmentation part 41.4841040 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.2712 1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77691.65049437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1808.94297679
PAW double counting = 65068.19669734 -64670.94345182
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -5543.83962240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.35830083 eV
energy without entropy = -844.36989822 energy(sigma->0) = -844.36216663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3437936E+00 (-0.9528432E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6551786 magnetization
Broyden mixing:
rms(total) = 0.60171E+00 rms(broyden)= 0.60169E+00
rms(prec ) = 0.61923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
1.0784 1.0784 2.4561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77794.78098894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.03657173
PAW double counting = 75028.49829431 -74631.33111980
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5444.37285660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.01450724 eV
energy without entropy = -844.02610307 energy(sigma->0) = -844.01837252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.5099694E-01 (-0.3989264E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6122787 magnetization
Broyden mixing:
rms(total) = 0.86348E-01 rms(broyden)= 0.86304E-01
rms(prec ) = 0.99047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
2.5279 1.2527 0.9662 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77918.46539150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.53888830
PAW double counting = 82608.63875791 -82211.93392551
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5325.67743157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96351031 eV
energy without entropy = -843.97510614 energy(sigma->0) = -843.96737558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2595986E-02 (-0.6634351E-02)
number of electron 560.0000288 magnetization
augmentation part 41.5618101 magnetization
Broyden mixing:
rms(total) = 0.61117E-01 rms(broyden)= 0.61090E-01
rms(prec ) = 0.70932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5623 1.5886 0.9998 0.9998 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77946.73855497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.31655676
PAW double counting = 82501.45594935 -82104.76444100
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5298.16601653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96091432 eV
energy without entropy = -843.97251015 energy(sigma->0) = -843.96477960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4344197E-02 (-0.7363032E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5719702 magnetization
Broyden mixing:
rms(total) = 0.32021E-01 rms(broyden)= 0.32016E-01
rms(prec ) = 0.42776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5131 2.2863 1.0080 1.0080 1.0039 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77962.29630659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.47139531
PAW double counting = 82217.80533609 -81821.01921054
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5282.85337645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95657012 eV
energy without entropy = -843.96816595 energy(sigma->0) = -843.96043540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3922043E-02 (-0.5771664E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5718510 magnetization
Broyden mixing:
rms(total) = 0.11962E-01 rms(broyden)= 0.11951E-01
rms(prec ) = 0.22824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
2.9892 2.5011 1.1742 1.1742 0.9434 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77982.48680847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.62769944
PAW double counting = 81868.86900541 -81472.01593785
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5262.88219866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95264808 eV
energy without entropy = -843.96424391 energy(sigma->0) = -843.95651336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.4663766E-03 (-0.4735867E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5766875 magnetization
Broyden mixing:
rms(total) = 0.13874E-01 rms(broyden)= 0.13867E-01
rms(prec ) = 0.18644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.0859 2.5455 1.1324 1.1324 1.1897 1.1897 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -77999.45444795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.71690063
PAW double counting = 81775.42332223 -81378.52138537
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5246.05309606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95311446 eV
energy without entropy = -843.96471029 energy(sigma->0) = -843.95697973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3299717E-02 (-0.2634206E-03)
number of electron 560.0000288 magnetization
augmentation part 41.5743567 magnetization
Broyden mixing:
rms(total) = 0.90406E-02 rms(broyden)= 0.90319E-02
rms(prec ) = 0.12379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
3.2083 2.5148 1.7805 1.0289 1.0289 0.9885 0.9885 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78008.90570553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74859664
PAW double counting = 81827.84291152 -81430.94832653
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5236.62948234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95641417 eV
energy without entropy = -843.96801001 energy(sigma->0) = -843.96027945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3341436E-02 (-0.5740527E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5737381 magnetization
Broyden mixing:
rms(total) = 0.40567E-02 rms(broyden)= 0.40537E-02
rms(prec ) = 0.67115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
4.9519 2.7966 2.4726 1.0911 1.0911 1.0930 1.0930 0.9196 0.8523 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78016.23068795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.77396897
PAW double counting = 81895.07632295 -81498.18592363
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5229.32902802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.95975561 eV
energy without entropy = -843.97135144 energy(sigma->0) = -843.96362089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3634997E-02 (-0.7696105E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5721158 magnetization
Broyden mixing:
rms(total) = 0.38627E-02 rms(broyden)= 0.38595E-02
rms(prec ) = 0.45092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
5.6695 2.7794 2.5000 1.0527 1.0527 1.3133 1.0716 0.9920 0.9920 0.8891
0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78024.24813245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79492357
PAW double counting = 81931.65441123 -81534.76967045
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5221.33051458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96339061 eV
energy without entropy = -843.97498644 energy(sigma->0) = -843.96725588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1209677E-02 (-0.2485206E-04)
number of electron 560.0000288 magnetization
augmentation part 41.5719034 magnetization
Broyden mixing:
rms(total) = 0.25112E-02 rms(broyden)= 0.25092E-02
rms(prec ) = 0.29659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
5.9206 2.7638 2.4661 1.7132 1.0925 1.0925 1.0058 1.0058 0.9200 0.9200
0.8807 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78025.49862018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.79389677
PAW double counting = 81917.59208013 -81520.70673460
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5220.08081447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96460028 eV
energy without entropy = -843.97619612 energy(sigma->0) = -843.96846556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.6731334E-03 (-0.3815484E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5721962 magnetization
Broyden mixing:
rms(total) = 0.16733E-02 rms(broyden)= 0.16729E-02
rms(prec ) = 0.20328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7891
6.6404 2.9062 2.5280 2.3045 0.9434 0.9434 1.1420 1.1420 1.0358 1.0358
0.8971 0.8696 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78025.88867019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78892104
PAW double counting = 81903.72775968 -81506.84133511
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.68754090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96527342 eV
energy without entropy = -843.97686925 energy(sigma->0) = -843.96913869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.6603745E-03 (-0.3386515E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5725298 magnetization
Broyden mixing:
rms(total) = 0.82551E-03 rms(broyden)= 0.82493E-03
rms(prec ) = 0.10051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
7.4803 3.4606 2.6164 2.4550 1.0367 1.0367 1.0577 1.0577 1.1224 1.1224
0.8782 0.8782 0.8340 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.38210691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78391166
PAW double counting = 81900.10674127 -81503.22035082
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.18972106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96593379 eV
energy without entropy = -843.97752962 energy(sigma->0) = -843.96979907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.1939702E-03 (-0.2685765E-05)
number of electron 560.0000288 magnetization
augmentation part 41.5726568 magnetization
Broyden mixing:
rms(total) = 0.58567E-03 rms(broyden)= 0.58476E-03
rms(prec ) = 0.67010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
7.7467 3.6800 2.6837 2.4479 1.1765 1.1765 1.2466 0.9788 0.9788 1.0195
1.0195 0.8319 0.8319 0.8365 0.8365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.56395314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78363152
PAW double counting = 81900.06976748 -81503.18359818
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.00756751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96612776 eV
energy without entropy = -843.97772359 energy(sigma->0) = -843.96999304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5832593E-04 (-0.7985806E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5725390 magnetization
Broyden mixing:
rms(total) = 0.51827E-03 rms(broyden)= 0.51813E-03
rms(prec ) = 0.56711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8415
7.7966 3.8662 2.7927 2.4019 1.9283 0.9868 0.9868 1.1706 1.1706 1.0304
1.0304 0.9157 0.9157 0.8243 0.8236 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.57590493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78502482
PAW double counting = 81901.33400501 -81504.44748834
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5218.99741471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96618609 eV
energy without entropy = -843.97778192 energy(sigma->0) = -843.97005136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3155926E-04 (-0.2880840E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5725766 magnetization
Broyden mixing:
rms(total) = 0.34934E-03 rms(broyden)= 0.34930E-03
rms(prec ) = 0.37992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
8.0061 4.3910 2.8491 2.4440 2.1312 1.0257 1.0257 1.1072 1.1072 1.1009
1.1009 1.0610 1.0079 0.8652 0.8652 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.55141483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78510228
PAW double counting = 81902.67481886 -81505.78763044
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.02268559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96621765 eV
energy without entropy = -843.97781348 energy(sigma->0) = -843.97008292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1251687E-04 (-0.2086853E-06)
number of electron 560.0000288 magnetization
augmentation part 41.5725510 magnetization
Broyden mixing:
rms(total) = 0.17688E-03 rms(broyden)= 0.17675E-03
rms(prec ) = 0.19373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.9099 4.5086 2.8336 2.4511 2.1858 1.0217 1.0217 1.1299 1.1299 1.3756
1.0677 1.0677 1.0620 0.8819 0.8819 0.8048 0.8048 0.6568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.54928211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78566622
PAW double counting = 81902.88112048 -81505.99382867
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.02549815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96623016 eV
energy without entropy = -843.97782600 energy(sigma->0) = -843.97009544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2255198E-05 (-0.7036984E-07)
number of electron 560.0000288 magnetization
augmentation part 41.5725510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.20682524
-Hartree energ DENC = -78026.55478015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78600295
PAW double counting = 81902.87311661 -81505.98595139
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5219.02021250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96623242 eV
energy without entropy = -843.97782825 energy(sigma->0) = -843.97009770
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.2399 2 -90.2681 3 -90.1368 4 -89.9934 5 -90.0105
6 -90.2266 7 -90.3329 8 -90.1429 9 -90.2178 10 -89.9583
11 -89.9697 12 -90.3264 13 -90.2150 14 -90.1302 15 -90.3792
16 -90.2473 17 -90.9979 18 -90.0064 19 -90.2941 20 -90.1966
21 -90.3080 22 -90.1773 23 -90.1488 24 -90.5766 25 -89.9880
26 -90.4647 27 -90.1929 28 -91.1182 29 -90.6508 30 -90.3640
31 -90.7311 32 -75.4982 33 -76.2156 34 -76.1383 35 -75.9610
36 -76.5122 37 -76.0467 38 -76.1341 39 -75.8188 40 -76.0837
41 -76.1785 42 -76.0918 43 -75.7021 44 -76.1440 45 -76.2242
46 -76.1479 47 -76.5092 48 -75.5258 49 -75.9473 50 -76.0941
51 -75.9795 52 -76.4906 53 -76.1485 54 -76.1467 55 -76.1275
56 -76.0733 57 -76.1958 58 -76.0734 59 -76.2356 60 -76.0840
61 -76.0439 62 -76.3372 63 -75.5264 64 -76.4026 65 -76.1209
66 -76.7586 67 -76.5598 68 -76.3386 69 -76.1039 70 -76.4384
71 -76.0939 72 -76.2552 73 -76.0764 74 -76.4161 75 -76.2145
76 -76.5613 77 -76.2389 78 -76.2084 79 -75.5529 80 -76.0296
81 -76.0828 82 -76.4689 83 -76.5514 84 -76.1534 85 -76.1440
86 -76.8021 87 -76.0732 88 -76.4336 89 -76.0606 90 -76.3440
91 -76.1327 92 -76.2137 93 -76.1466 94 -75.9805 95 -76.3240
96 -76.2471 97 -76.1941 98 -76.1910 99 -75.7625 100 -75.5415
101 -74.7793 102 -38.9860 103 -40.7312 104 -39.0249 105 -40.6998
106 -38.9963 107 -40.7696 108 -39.0289 109 -40.7623 110 -40.2590
111 -40.2286 112 -40.4354 113 -40.0460 114 -39.8484 115 -39.7308
116 -37.5837 117 -38.8517
E-fermi : -1.1607 XC(G=0): -6.1503 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6785 2.00000
4 -21.6079 2.00000
5 -21.5676 2.00000
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255 -3.0791 2.00000
256 -3.0678 2.00000
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258 -3.0470 2.00000
259 -3.0276 2.00000
260 -3.0104 2.00000
261 -2.9908 2.00000
262 -2.9776 2.00000
263 -2.9491 2.00000
264 -2.9461 2.00000
265 -2.8983 2.00000
266 -2.8470 2.00000
267 -2.8182 2.00000
268 -2.7960 2.00000
269 -2.7590 2.00000
270 -2.7545 2.00000
271 -2.7044 2.00000
272 -2.6562 2.00000
273 -2.6195 2.00000
274 -2.6074 2.00000
275 -2.5438 2.00000
276 -2.5355 2.00000
277 -2.4662 2.00000
278 -2.4247 2.00000
279 -2.0715 2.00000
280 -1.3291 2.00016
281 2.4836 -0.00000
282 3.0711 -0.00000
283 3.3153 -0.00000
284 3.7635 -0.00000
285 4.2623 0.00000
286 4.3737 0.00000
287 4.3958 0.00000
288 4.4426 0.00000
289 4.5801 0.00000
290 4.6827 0.00000
291 4.7759 0.00000
292 4.9261 0.00000
293 5.0907 0.00000
294 5.1087 0.00000
295 5.2261 0.00000
296 5.2460 0.00000
297 5.3131 0.00000
298 5.3504 0.00000
299 5.3946 0.00000
300 5.4698 0.00000
301 5.4908 0.00000
302 5.6010 0.00000
303 5.7203 0.00000
304 5.7879 0.00000
305 5.8358 0.00000
306 5.9034 0.00000
307 5.9456 0.00000
308 6.0391 0.00000
309 6.0780 0.00000
310 6.1434 0.00000
311 6.1956 0.00000
312 6.2026 0.00000
313 6.2345 0.00000
314 6.2908 0.00000
315 6.3157 0.00000
316 6.3508 0.00000
317 6.3720 0.00000
318 6.3945 0.00000
319 6.4579 0.00000
320 6.4663 0.00000
321 6.5103 0.00000
322 6.5454 0.00000
323 6.5726 0.00000
324 6.6232 0.00000
325 6.6295 0.00000
326 6.6869 0.00000
327 6.6989 0.00000
328 6.7461 0.00000
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330 6.7902 0.00000
331 6.8143 0.00000
332 6.8403 0.00000
333 6.8606 0.00000
334 6.8829 0.00000
335 6.9450 0.00000
336 6.9789 0.00000
337 6.9946 0.00000
338 7.0314 0.00000
339 7.0393 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7758 2.00000
3 -21.7179 2.00000
4 -21.6355 2.00000
5 -21.5424 2.00000
6 -21.5026 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.002 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57535.89898 57672.41017-69160.29095 9.80552 302.65759 -158.02299
Hartree 67611.44552 67358.61387-56943.46379 28.43392 328.20021 -81.45032
E(xc) -2608.83578 -2607.00936 -2608.55825 0.73344 -0.09400 -0.30200
Local ************************118202.98469 -17.29419 -640.65520 202.76580
n-local -801.17544 -791.15853 -776.24552 -9.70399 -2.53373 -1.86658
augment 336.38421 330.22994 328.62051 0.19419 0.65541 2.57358
Kinetic 10547.02403 10449.72299 10423.67977 -0.14069 8.81722 38.13925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7826210 -31.2755653 -49.6763542 12.0281848 -2.9524928 1.8367444
in kB -15.6887506 -22.5259643 -35.7789787 8.6631995 -2.1265082 1.3228998
external PRESSURE = -24.6645645 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.853E+02 0.727E+02 -.924E+03 0.758E+02 -.103E+03 0.938E+03 0.101E+02 0.308E+02 -.129E+02 0.158E-03 -.403E-03 0.639E-03
0.103E+03 -.115E+03 -.819E+03 -.122E+03 0.128E+03 0.807E+03 0.231E+02 -.164E+02 0.144E+02 -.261E-03 -.114E-03 0.532E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.453E-04 -.171E-03 -.455E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.194E-05 -.492E-04 -.138E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.511E-04 -.872E-04 0.481E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.120E-04 0.133E-03 -.126E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.363E-04 -.153E-03 0.398E-05
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.844E-04 -.535E-04 -.130E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.572E-04 -.119E-03 0.884E-04
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.806E-04 0.132E-03 -.104E-03
-.289E+02 0.388E+02 -.270E+02 0.343E+02 -.421E+02 0.223E+02 -.540E+01 0.322E+01 0.467E+01 0.826E-04 -.685E-04 0.464E-05
0.453E+02 0.542E+02 -.950E+02 -.511E+02 -.588E+02 0.916E+02 0.577E+01 0.463E+01 0.340E+01 -.179E-04 0.252E-04 0.550E-04
0.482E+02 -.748E+02 -.146E+03 -.532E+02 0.814E+02 0.145E+03 0.501E+01 -.660E+01 0.517E+00 0.286E-04 -.610E-04 0.827E-04
-.257E+02 0.745E+02 -.161E+03 0.280E+02 -.823E+02 0.161E+03 -.229E+01 0.779E+01 -.335E+00 -.357E-04 0.864E-04 0.166E-03
0.259E+02 -.373E+01 -.196E+03 -.302E+02 0.117E+01 0.202E+03 0.423E+01 0.259E+01 -.647E+01 0.191E-04 0.932E-05 0.714E-04
-.797E+02 -.408E+02 -.163E+03 0.855E+02 0.447E+02 0.164E+03 -.661E+01 -.401E+01 -.160E+01 -.311E-04 -.960E-04 0.499E-04
-.159E+02 0.678E+01 -.163E+03 0.158E+02 -.664E+01 0.163E+03 -.205E+01 0.131E+01 -.377E+01 -.430E-04 -.415E-04 -.790E-04
0.387E+02 -.662E+02 -.179E+03 -.384E+02 0.660E+02 0.180E+03 0.123E+01 -.275E+01 -.362E+01 -.174E-04 0.367E-04 0.210E-03
-----------------------------------------------------------------------------------------------
-.815E+02 -.873E+02 0.440E+02 0.405E-12 -.469E-12 0.114E-11 0.815E+02 0.873E+02 -.440E+02 0.241E-03 -.947E-03 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.007161 0.072551 0.142808
3.59852 1.21201 7.19910 -0.071306 -0.059224 -0.003412
2.96174 0.86709 14.27216 -0.045843 0.023973 0.068012
0.93550 3.87752 3.50982 -0.000774 -0.035231 0.032874
0.86725 3.72603 10.84013 -0.146890 0.401474 -0.533207
3.38170 3.61775 5.35951 -0.006144 0.016465 -0.024526
3.33014 3.40051 12.57936 0.004158 -0.041403 -0.034307
1.21249 6.15458 8.95201 -0.091409 -0.193850 0.250079
3.65594 6.08705 7.18763 -0.020249 0.009203 0.100060
3.12493 5.80937 14.42126 0.218200 0.274138 0.684154
1.06302 8.73520 3.43736 0.004872 -0.003195 0.025495
0.81718 8.54004 10.86348 0.284223 -0.110280 -0.029463
3.46113 8.49872 5.35635 -0.012992 -0.034006 -0.026283
3.32710 8.18928 12.62532 -0.062246 0.123044 -0.056023
6.04509 1.69179 9.06343 0.026947 -0.051729 -0.142941
8.42924 0.96791 7.22369 0.069158 -0.026751 -0.039436
7.92264 1.18426 14.44494 0.009596 0.113499 0.115737
5.77098 3.59982 3.48316 0.047129 -0.009420 0.053344
5.80366 4.14238 10.80307 -0.224092 0.822825 -0.167953
8.20936 3.39079 5.37960 0.028838 0.036619 -0.023893
8.12632 3.44354 12.55947 -0.096060 -0.015950 0.047417
6.11699 6.61877 9.02632 -0.063507 -0.057605 0.165195
8.49158 5.89577 7.15046 0.043756 0.028842 0.073277
7.96177 6.40621 15.27589 -0.055900 -0.199459 0.091488
5.84218 8.47711 3.46119 0.040983 0.001178 0.058717
5.70641 9.01642 10.85556 0.355341 -0.662252 0.646263
8.30775 8.28976 5.30811 -0.000539 0.015099 -0.043893
8.15473 8.34140 12.76771 -0.016812 0.055571 0.013780
9.40253 3.78024 15.24223 -0.151102 -0.013347 0.023249
5.30382 2.09718 15.26626 0.027037 -0.075032 -0.075597
5.84963 4.84122 16.70632 -1.062343 1.168542 2.755279
0.65333 0.17188 2.42458 -0.011150 -0.010034 -0.003707
0.74994 0.30361 10.27605 -0.126155 0.027299 -0.111729
2.89341 2.36961 6.29161 0.001027 0.024517 0.006685
2.97208 1.82986 12.94721 0.003443 0.023506 -0.026370
1.46045 2.64167 2.52413 0.007208 0.033262 -0.012852
1.47769 2.71859 9.72552 -0.023061 -0.153138 -0.108453
4.03057 4.79419 6.27937 0.020499 -0.087608 -0.032813
3.46333 4.28781 13.94668 0.053627 0.523153 0.463109
4.48867 3.03385 4.31613 0.036074 -0.019991 -0.018951
4.32554 3.67707 11.26406 -0.478244 -0.670139 1.316653
2.12600 4.26732 4.55778 -0.048826 0.021501 -0.009294
1.88715 3.95875 12.04523 0.027624 0.027073 0.017735
2.56083 0.70821 8.35057 0.040252 -0.003223 -0.044414
1.47369 0.71740 14.92633 0.017498 0.006881 -0.001455
0.09234 1.43359 7.87808 -0.041754 0.024096 -0.057932
8.73360 2.24867 15.41264 -0.013456 0.028299 -0.025677
0.45069 5.09392 2.57366 -0.008088 -0.003345 0.003257
0.64666 5.15975 10.10701 -0.232885 0.141013 -0.413800
2.96019 7.25541 6.28748 -0.016428 0.062263 -0.035592
3.66086 6.70308 13.14706 0.020835 -0.244981 0.282308
1.57142 7.45479 2.50207 0.003024 -0.010470 -0.006798
1.35941 7.60751 9.65855 -0.029920 0.098644 0.008957
4.06550 9.69238 6.28906 0.022029 -0.043644 -0.007236
3.63814 9.19417 13.86565 0.017315 -0.030287 -0.013287
4.59993 7.91068 4.35144 0.027178 0.002207 -0.002414
4.24174 8.50351 11.33393 0.366850 0.191336 -0.391800
2.23129 9.13437 4.50555 -0.034238 0.023228 -0.002555
1.77880 8.44364 12.17476 0.033494 -0.013495 0.021082
2.65578 5.64968 8.40041 0.061183 0.022272 -0.088940
0.23574 6.28246 7.66394 -0.021178 0.058347 -0.092323
9.06199 5.28799 15.87763 0.000796 0.005599 0.060469
5.39286 9.64919 2.45196 0.009108 -0.014503 -0.011482
5.56414 0.80571 10.34677 0.091338 -0.039529 0.206868
7.92117 1.92295 6.01240 -0.026800 0.038191 0.011829
7.62323 1.95170 13.02308 0.019708 0.000890 -0.034293
6.29447 2.33133 2.54012 -0.012505 0.015869 -0.010454
6.37552 3.18754 9.61375 0.070905 -0.069839 0.149045
8.52188 4.35878 6.64657 -0.006858 -0.102651 -0.063172
8.93723 4.18257 13.73228 0.018258 0.028326 -0.055508
9.45771 3.23266 4.35854 0.069285 -0.026605 -0.028936
9.17844 3.20512 11.41567 1.191097 -0.311612 -1.853413
6.93539 3.97313 4.56129 -0.059842 0.016389 -0.015605
6.83727 4.25379 12.05654 -0.023312 0.016978 -0.039626
7.34988 0.97375 8.43341 -0.073567 0.022764 0.046072
6.50994 0.94164 15.25666 0.029370 -0.063280 -0.026870
4.90850 1.83569 7.92020 0.050256 0.010590 0.050383
3.84457 1.45170 15.53039 -0.261699 -0.215810 -0.075328
5.35614 4.78866 2.48025 -0.006598 0.006192 -0.033729
5.68422 5.66589 10.26642 -0.176964 0.059819 -0.351195
8.00619 6.80270 5.89388 -0.029956 0.049523 -0.024820
8.07331 7.00303 13.73434 0.030884 0.039999 -0.121886
6.33458 7.19421 2.52223 0.007165 0.008699 -0.009193
6.27448 8.11851 9.63065 -0.002181 0.097529 -0.094016
8.62408 9.22829 6.60010 0.010972 -0.042610 -0.011677
8.63192 9.53240 13.90318 0.008797 -0.029095 -0.025825
9.55504 8.15649 4.28762 0.073611 -0.023864 -0.014217
9.08290 8.09782 11.38952 -0.774990 0.254559 1.738990
7.03777 8.88650 4.49301 -0.074615 0.046234 -0.032732
6.71560 8.84678 12.16724 -0.024096 0.001057 -0.029602
7.51958 6.08489 8.43223 -0.008737 -0.012274 -0.037230
6.55121 5.58252 15.42335 -0.570520 0.253530 -0.200881
5.02470 6.66391 7.83341 -0.016344 0.018108 -0.076476
3.89308 6.01387 15.91340 -1.189677 1.681285 0.792379
5.52446 3.26047 16.34201 -0.523146 1.089930 0.158078
5.29537 2.66474 13.72337 -0.001367 0.018377 -0.186781
8.09033 7.60780 16.37522 0.034430 0.098557 0.064026
1.17761 3.56100 15.75626 0.125075 -0.016075 0.000923
1.58477 6.31966 14.61339 -0.057906 -0.028530 -0.053094
7.03098 4.45797 17.82105 0.531331 0.423546 0.358539
4.65363 5.94561 18.07635 4.305647 -3.319569 2.152070
0.96103 1.11568 2.52083 0.002511 -0.016114 -0.007973
1.90207 2.92574 1.70741 0.007375 -0.015579 0.004489
0.89076 5.98822 2.57460 0.008870 0.005586 -0.002865
2.00258 7.70348 1.66802 0.000030 -0.011628 0.019096
5.72800 0.84158 2.53904 0.004775 -0.012601 -0.023142
6.67070 2.59686 1.68494 0.002596 -0.011207 0.008058
5.73064 5.71084 2.54542 0.014432 0.015970 -0.003647
6.72419 7.44694 1.66909 0.007160 -0.016736 0.014131
5.98508 2.24766 13.16128 0.008644 -0.002883 -0.018600
0.79491 0.16164 14.49530 -0.009683 -0.003681 -0.003415
7.49346 8.36977 16.28542 0.000185 0.002738 0.030978
1.43240 2.61486 15.78238 0.017205 -0.005233 0.006537
1.09931 5.99452 15.39572 -0.048850 0.025766 0.018756
7.84278 4.98527 18.00370 -0.825994 -0.099818 -0.302706
5.18296 5.61224 19.03241 -2.107061 1.450740 -3.699201
3.55720 6.69528 16.75623 1.462803 -2.914840 -3.069811
-----------------------------------------------------------------------------------
total drift: -0.007117 -0.040497 0.045284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.9662324185 eV
energy without entropy= -843.9778282513 energy(sigma->0) = -843.97009770
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.955 0.470 2.049
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.465 2.024
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.929
29 0.623 0.953 0.471 2.047
30 0.629 0.988 0.508 2.125
31 0.604 0.831 0.370 1.805
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.993 0.006 4.235
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.987 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.225
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.974 0.006 4.219
93 1.231 3.007 0.005 4.242
94 1.240 2.887 0.006 4.134
95 1.231 2.992 0.005 4.228
96 1.246 2.983 0.011 4.239
97 1.243 2.957 0.011 4.211
98 1.246 2.958 0.011 4.215
99 1.245 2.961 0.011 4.216
100 1.242 2.944 0.009 4.196
101 1.277 2.733 0.005 4.015
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.148 0.005 0.000 0.154
116 0.122 0.002 0.000 0.124
117 0.109 0.003 0.000 0.112
--------------------------------------------------
tot 108.07 238.88 15.99 362.94
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1063.106
User time (sec): 867.550
System time (sec): 195.556
Elapsed time (sec): 1063.091
Maximum memory used (kb): 944848.
Average memory used (kb): N/A
Minor page faults: 308723
Major page faults: 0
Voluntary context switches: 22150